4-(benzylamino)-2-chloropyridine-3-carbonitrile

C13H10ClN3 — CID 788151

IUPAC4-(benzylamino)-2-chloropyridine-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)ccnc1Cl
InChIInChI=1S/C13H10ClN3/c14-13-11(8-15)12(6-7-16-13)17-9-10-4-2-1-3-5-10/h1-7H,9H2,(H,16,17)
InChIKeyCITZANXHXWMHOG-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.22
Rot. Bonds3

About 4-(benzylamino)-2-chloropyridine-3-carbonitrile

4-(benzylamino)-2-chloropyridine-3-carbonitrile (PubChem CID 788151) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 4-(benzylamino)-2-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(benzylamino)-2-chloropyridine-3-carbonitrile
PubChem CID788151
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name4-(benzylamino)-2-chloropyridine-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)ccnc1Cl
InChIInChI=1S/C13H10ClN3/c14-13-11(8-15)12(6-7-16-13)17-9-10-4-2-1-3-5-10/h1-7H,9H2,(H,16,17)
InChIKeyCITZANXHXWMHOG-UHFFFAOYSA-N
XLogP3.22
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-chloropyridine-3-carbonitrile?
The IUPAC name of 4-(benzylamino)-2-chloropyridine-3-carbonitrile (CID 788151) is 4-(benzylamino)-2-chloropyridine-3-carbonitrile.
What is the SMILES notation for 4-(benzylamino)-2-chloropyridine-3-carbonitrile?
The canonical SMILES for 4-(benzylamino)-2-chloropyridine-3-carbonitrile is N#Cc1c(NCc2ccccc2)ccnc1Cl.
What is the InChIKey of 4-(benzylamino)-2-chloropyridine-3-carbonitrile?
The InChIKey is CITZANXHXWMHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c14-13-11(8-15)12(6-7-16-13)17-9-10-4-2-1-3-5-10/h1-7H,9H2,(H,16,17).
What are the key properties of 4-(benzylamino)-2-chloropyridine-3-carbonitrile?
4-(benzylamino)-2-chloropyridine-3-carbonitrile has a molecular weight of 243.70 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-chloropyridine-3-carbonitrile is sourced from PubChem (CID 788151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).